1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one

C25H25NO5 — CID 108652149

About 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one

1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one (PubChem CID 108652149) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one.

Molecular Properties

• Compound Name: 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
• PubChem CID: 108652149
• Molecular Formula: C25H25NO5
• Molecular Weight: 419.48 g/mol
• Exact Mass: 419.17
• IUPAC Name: 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one
• SMILES: CCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccccc1C
• InChI: InChI=1S/C25H25NO5/c1-4-5-13-26-21(17-11-7-6-9-15(17)2)20(23(28)25(26)29)22(27)19-14-16-10-8-12-18(30-3)24(16)31-19/h6-12,14,21,28H,4-5,13H2,1-3H3
• InChIKey: CRKVTFKBWGSPHZ-UHFFFAOYSA-N
• XLogP: 5.13
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.48
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one?

The IUPAC name of 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one (CID 108652149) is 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one.

What is the SMILES notation for 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one?

The canonical SMILES for 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one is CCCCN1C(=O)C(O)=C(C(=O)c2cc3cccc(OC)c3o2)C1c1ccccc1C.

What is the InChIKey of 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one?

The InChIKey is CRKVTFKBWGSPHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-4-5-13-26-21(17-11-7-6-9-15(17)2)20(23(28)25(26)29)22(27)19-14-16-10-8-12-18(30-3)24(16)31-19/h6-12,14,21,28H,4-5,13H2,1-3H3.

What are the key properties of 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one?

1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one has a molecular weight of 419.48 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-4-hydroxy-3-(7-methoxy-1-benzofuran-2-carbonyl)-2-(2-methylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108652149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).